{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/distmlip-a-distributed-inference-platform-for","title":"DistMLIP: A Distributed Inference Platform for Machine Learning Interatomic Potentials","arxiv_id":"2506.02023","date":"2025-05-28","proceeding":null,"authors":["Kevin Han","Bowen Deng","Amir Barati Farimani","Gerbrand Ceder"],"abstract":"Large-scale atomistic simulations are essential to bridge computational materials and chemistry to realistic materials and drug discovery applications. In the past few years, rapid developments of machine learning interatomic potentials (MLIPs) have offered a solution to scale up quantum mechanical calculations. Parallelizing these interatomic potentials across multiple devices poses a challenging, but promising approach to further extending simulation scales to real-world applications. In this work, we present DistMLIP, an efficient distributed inference platform for MLIPs based on zero-redundancy, graph-level parallelization. In contrast to conventional space-partitioning parallelization, DistMLIP enables efficient MLIP parallelization through graph partitioning, allowing multi-device inference on flexible MLIP model architectures like multi-layer graph neural networks. DistMLIP presents an easy-to-use, flexible, plug-in interface that enables distributed inference of pre-existing MLIPs. We demonstrate DistMLIP on four widely used and state-of-the-art MLIPs: CHGNet, MACE, TensorNet, and eSEN. We show that existing foundational potentials can perform near-million-atom calculations at the scale of a few seconds on 8 GPUs with DistMLIP.","url_abs":"https://arxiv.org/abs/2506.02023v1","url_pdf":"https://arxiv.org/pdf/2506.02023v1.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"abstracts"},"code_links":[{"paper_slug":"distmlip-a-distributed-inference-platform-for","repo_url":"https://github.com/AegisIK/DistMLIP","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"pytorch","reach":{"status":"ok","spdx":"Apache-2.0"}}],"tasks":[{"task_slug":"drug-discovery","task_name":"Drug Discovery"},{"task_slug":"graph-partitioning","task_name":"graph partitioning"}],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":"https://app.syntology.ai/?focus=2506.02023","mcp":{"get_harvested_code_for_paper":{"arxiv_id":"2506.02023"}},"developers":"https://syntology.ai/developers","read_at":"2026-09-24T18:15:14+00:00","read_at_is":"when the build read Syntology's graph, not when any sample ran","claim":"Per-sample execution status on synthesized fixtures; not a correctness claim about the paper. Samples come from repositories linked to the paper, official or community; repo_kind says which.","repos":[{"provenance":"external:paperswithcode_snapshot_2025-07-28","url":"https://github.com/AegisIK/DistMLIP","reach":{"status":"ok","spdx":"Apache-2.0"}}],"summary":{"unverified":1},"by_repo_kind":{"official":{"samples":1,"ran":0,"repositories":1}},"repo_kind_vocabulary":{"official":"The archive marks this repository official for the paper","named_in_paper":"The archive records that the paper mentions this repository; it is not marked official","listed":"In the archive's code links for this paper, not marked official and not recorded as mentioned in the paper","found_in_text":"Syntology found this repository in the paper's own text; whether it is the authors' implementation is not asserted","community":"Not in the archive's code links for this paper; a community repository Syntology harvested"},"n_pointer_only_for_licence":0,"samples":[{"code_sha256_prefix":"f3f428470d86b17a","entry":"dist_set_coefficients","repo":"AegisIK/DistMLIP","repo_kind":"official","path":"DistMLIP/implementations/uma/escn_md.py","file_url":"https://github.com/AegisIK/DistMLIP/blob/HEAD/DistMLIP/implementations/uma/escn_md.py","link_basis":"harvester_set","language":"python","status":"unverified","verification_level":0,"contract_check":null,"metamorphic_tier":null,"behaviour_fingerprint":false,"licence":"Apache-2.0","inline_ok":true,"mcp_get_code":{"code_sha256":"f3f428470d86b17a"}}]},"arxiv_metadata":null,"syntology_extracted_results":null}